Molecule

ID:17701

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₅O₄
Molecular Mass
291.26272
Exact Mass
291.09675392
Charge
0
InChI
InChI=1S/C12H13N5O4/c1-6-4-17-8-9(13-11(17)16(6)5-7(18)19)14(2)12(21)15(3)10(8)20/h4H,5H2,1-3H3,(H,18,19)
InChIKey
HHFKWEQNRICJBF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(C)cn2c1nc1c2c(=O)n(c(=O)n1C)C
Isomeric Smiles
c12n3c(nc1n(c(=O)n(c2=O)C)C)n(c(c3)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.521918
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.7565548
LogD (pH = 7.4)
-4.2497244
Log P
-0.7821
Molar Refractivity
83.3115
Polarizability
26.034353
Polar Surface Area
100.15
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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